(8-butoxy-2,3-dihydro-1-benzoxepin-4-yl)methanol

C15H20O3 — CID 71163499

IUPAC(8-butoxy-2,3-dihydro-1-benzoxepin-4-yl)methanol
SMILESCCCCOc1ccc2c(c1)OCCC(CO)=C2
InChIInChI=1S/C15H20O3/c1-2-3-7-17-14-5-4-13-9-12(11-16)6-8-18-15(13)10-14/h4-5,9-10,16H,2-3,6-8,11H2,1H3
InChIKeyNXQICGAOESYGKU-UHFFFAOYSA-N
MW248.32 g/mol
LogP3.02
Rot. Bonds5

About (8-butoxy-2,3-dihydro-1-benzoxepin-4-yl)methanol

(8-butoxy-2,3-dihydro-1-benzoxepin-4-yl)methanol (PubChem CID 71163499) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (8-butoxy-2,3-dihydro-1-benzoxepin-4-yl)methanol.

Molecular Properties

Compound Name(8-butoxy-2,3-dihydro-1-benzoxepin-4-yl)methanol
PubChem CID71163499
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(8-butoxy-2,3-dihydro-1-benzoxepin-4-yl)methanol
SMILESCCCCOc1ccc2c(c1)OCCC(CO)=C2
InChIInChI=1S/C15H20O3/c1-2-3-7-17-14-5-4-13-9-12(11-16)6-8-18-15(13)10-14/h4-5,9-10,16H,2-3,6-8,11H2,1H3
InChIKeyNXQICGAOESYGKU-UHFFFAOYSA-N
XLogP3.02
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[(6-butoxy-3,4-dihydronaphthalen-2-yl)methyl]-1-hydroxyurea
CID 19788833
7-[2-(diethylamino)ethoxy]-2,3-dihydrochromen-4-one
CID 141195372
8-methoxy-2,3-dihydro-1-benzoxepine-4-carbonyl chloride
CID 23045009
6-hexoxy-2H-chromene-3-carbaldehyde
CID 14971262
4-[(4-oxo-2,3-dihydrochromen-7-yl)oxy]butanoic acid
CID 142606333
butyl 2-(1,3-benzodioxol-5-yloxy)acetate
CID 54941607
(4-butoxy-2-pyridinyl)methanol
CID 61256357
7-[3-[2-propyl-4-(2,2,2-trifluoroethoxy)phenoxy]propoxy]-3,4-dihydro-2H-chromene
CID 142158583
(2,4-dipentoxyphenyl)methanol
CID 54794877
2-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-N,N-dimethylethanamine
CID 18709
5-butoxy-2-phenylphenol
CID 70451587
5-butoxy-3H-1,2-benzodioxole
CID 88819864

Frequently Asked Questions

What is the IUPAC name of (8-butoxy-2,3-dihydro-1-benzoxepin-4-yl)methanol?
The IUPAC name of (8-butoxy-2,3-dihydro-1-benzoxepin-4-yl)methanol (CID 71163499) is (8-butoxy-2,3-dihydro-1-benzoxepin-4-yl)methanol.
What is the SMILES notation for (8-butoxy-2,3-dihydro-1-benzoxepin-4-yl)methanol?
The canonical SMILES for (8-butoxy-2,3-dihydro-1-benzoxepin-4-yl)methanol is CCCCOc1ccc2c(c1)OCCC(CO)=C2.
What is the InChIKey of (8-butoxy-2,3-dihydro-1-benzoxepin-4-yl)methanol?
The InChIKey is NXQICGAOESYGKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3/c1-2-3-7-17-14-5-4-13-9-12(11-16)6-8-18-15(13)10-14/h4-5,9-10,16H,2-3,6-8,11H2,1H3.
What are the key properties of (8-butoxy-2,3-dihydro-1-benzoxepin-4-yl)methanol?
(8-butoxy-2,3-dihydro-1-benzoxepin-4-yl)methanol has a molecular weight of 248.32 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8-butoxy-2,3-dihydro-1-benzoxepin-4-yl)methanol is sourced from PubChem (CID 71163499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).